ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate

C22H26FNO4 — CID 123482539

IUPACethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
SMILESCCOC(=O)C1C(=O)C2C3CCC(C3)C2(CC)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H26FNO4/c1-3-22-15-8-7-14(11-15)18(22)19(25)17(21(27)28-4-2)20(26)24(22)12-13-5-9-16(23)10-6-13/h5-6,9-10,14-15,17-18H,3-4,7-8,11-12H2,1-2H3
InChIKeyLMXACLFEQYCBGN-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.11
Rot. Bonds5

About ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate

ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate (PubChem CID 123482539) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
PubChem CID123482539
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Nameethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
SMILESCCOC(=O)C1C(=O)C2C3CCC(C3)C2(CC)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H26FNO4/c1-3-22-15-8-7-14(11-15)18(22)19(25)17(21(27)28-4-2)20(26)24(22)12-13-5-9-16(23)10-6-13/h5-6,9-10,14-15,17-18H,3-4,7-8,11-12H2,1-2H3
InChIKeyLMXACLFEQYCBGN-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 59847838
3-[(2-Ethoxycarbonyl-acetyl)-(4-fluorobenzyl)-amino]-bicyclo[2.2.1]heptane-2-carboxylic acid ethyl ester
CID 69249028
ethyl (1S,2R,3S,4R)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 71048012
ethyl (1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91217946
ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91372594
Ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91455640
2-Ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 123279760
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221363
3-[(4-Fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221367
(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221368
(1R,2R,7S,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221374
(1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
The IUPAC name of ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate (CID 123482539) is ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
The canonical SMILES for ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate is CCOC(=O)C1C(=O)C2C3CCC(C3)C2(CC)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
The InChIKey is LMXACLFEQYCBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-3-22-15-8-7-14(11-15)18(22)19(25)17(21(27)28-4-2)20(26)24(22)12-13-5-9-16(23)10-6-13/h5-6,9-10,14-15,17-18H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate has a molecular weight of 387.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate is sourced from PubChem (CID 123482539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).